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ASINEX-ZINC04964572

 MMsINC code: MMs00413955
Type: Neutral
Formula: C23H24N4O
SMILES:   O=C(NCCNc1nc2c(cc1C#N)c(cc(c2)C)C)c1ccc(cc1)CC
InChI:   InChI=1/C23H24N4O/c1-4-17-5-7-18(8-6-17)23(28)26-10-9-25-22-19(14-24)13-20-16(3)11-15(2)12-21(20)27-22/h5-8,11-13H,4,9-10H2,1-3H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -6.30952  SlogP: 4.12759  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00989981  Sterimol/B1: 2.03348  Sterimol/B2: 3.64585  Sterimol/B3: 4.13861
  Sterimol/B4: 8.59055  Sterimol/L: 20.9218 
 
 Surface and Volume Properties
  Accessible surface: 701.637  Positive charged surface: 431.566  Negative charged surface: 264.893  Volume: 382.25
  Hydrophobic surface: 532.416  Hydrophilic surface: 169.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.